3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione

C17H20N4S4 — CID 9244294

About 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione

3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione (PubChem CID 9244294) has the molecular formula C17H20N4S4 and a molecular weight of 408.64 g/mol. Its IUPAC name is 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

• Compound Name: 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
• PubChem CID: 9244294
• Molecular Formula: C17H20N4S4
• Molecular Weight: 408.64 g/mol
• Exact Mass: 408.06
• IUPAC Name: 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
• SMILES: CCCSc1nn(CN2CCC[C@H]2c2nc3ccccc3s2)c(=S)s1
• InChI: InChI=1S/C17H20N4S4/c1-2-10-23-16-19-21(17(22)25-16)11-20-9-5-7-13(20)15-18-12-6-3-4-8-14(12)24-15/h3-4,6,8,13H,2,5,7,9-11H2,1H3/t13-/m0/s1
• InChIKey: RMNYOPQESNLFKX-ZDUSSCGKSA-N
• XLogP: 5.58
• TPSA: 33.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?

The IUPAC name of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione (CID 9244294) is 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione.

What is the SMILES notation for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?

The canonical SMILES for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione is CCCSc1nn(CN2CCC[C@H]2c2nc3ccccc3s2)c(=S)s1.

What is the InChIKey of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?

The InChIKey is RMNYOPQESNLFKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4S4/c1-2-10-23-16-19-21(17(22)25-16)11-20-9-5-7-13(20)15-18-12-6-3-4-8-14(12)24-15/h3-4,6,8,13H,2,5,7,9-11H2,1H3/t13-/m0/s1.

What are the key properties of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?

3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione has a molecular weight of 408.64 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9244294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).